(2S,3S,4S)-3,4-dihydroxy-2-methyl-7-[(2R,3R)-3-methyloxiran-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one

C12H14O6 — CID 139583378

IUPAC(2S,3S,4S)-3,4-dihydroxy-2-methyl-7-[(2R,3R)-3-methyloxiran-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
SMILESC[C@@H]1Oc2cc([C@@H]3O[C@@H]3C)oc(=O)c2[C@H](O)[C@@H]1O
InChIInChI=1S/C12H14O6/c1-4-9(13)10(14)8-6(16-4)3-7(18-12(8)15)11-5(2)17-11/h3-5,9-11,13-14H,1-2H3/t4-,5+,9+,10-,11+/m0/s1
InChIKeyNMKGLAKGYDSFIK-BHVXPUBBSA-N
MW254.24 g/mol
LogP0.27
Rot. Bonds1

About (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-[(2R,3R)-3-methyloxiran-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one

(2S,3S,4S)-3,4-dihydroxy-2-methyl-7-[(2R,3R)-3-methyloxiran-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one (PubChem CID 139583378) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-[(2R,3R)-3-methyloxiran-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one.

Molecular Properties

Compound Name(2S,3S,4S)-3,4-dihydroxy-2-methyl-7-[(2R,3R)-3-methyloxiran-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
PubChem CID139583378
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name(2S,3S,4S)-3,4-dihydroxy-2-methyl-7-[(2R,3R)-3-methyloxiran-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
SMILESC[C@@H]1Oc2cc([C@@H]3O[C@@H]3C)oc(=O)c2[C@H](O)[C@@H]1O
InChIInChI=1S/C12H14O6/c1-4-9(13)10(14)8-6(16-4)3-7(18-12(8)15)11-5(2)17-11/h3-5,9-11,13-14H,1-2H3/t4-,5+,9+,10-,11+/m0/s1
InChIKeyNMKGLAKGYDSFIK-BHVXPUBBSA-N
XLogP0.27
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-[(2R,3R)-3-methyloxiran-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-[(2R,3R)-3-methyloxiran-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The IUPAC name of (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-[(2R,3R)-3-methyloxiran-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one (CID 139583378) is (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-[(2R,3R)-3-methyloxiran-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one.
What is the SMILES notation for (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-[(2R,3R)-3-methyloxiran-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The canonical SMILES for (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-[(2R,3R)-3-methyloxiran-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one is C[C@@H]1Oc2cc([C@@H]3O[C@@H]3C)oc(=O)c2[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-[(2R,3R)-3-methyloxiran-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The InChIKey is NMKGLAKGYDSFIK-BHVXPUBBSA-N. The full InChI is InChI=1S/C12H14O6/c1-4-9(13)10(14)8-6(16-4)3-7(18-12(8)15)11-5(2)17-11/h3-5,9-11,13-14H,1-2H3/t4-,5+,9+,10-,11+/m0/s1.
What are the key properties of (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-[(2R,3R)-3-methyloxiran-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
(2S,3S,4S)-3,4-dihydroxy-2-methyl-7-[(2R,3R)-3-methyloxiran-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one has a molecular weight of 254.24 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3,4-dihydroxy-2-methyl-7-[(2R,3R)-3-methyloxiran-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one is sourced from PubChem (CID 139583378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).